Mrv0541 02241200512D          

 36 40  0  0  1  0            999 V2000
   21.7888   -3.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3028   -6.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   -6.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3092   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8835   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4513   -5.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4418   -7.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -6.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3231   -5.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0375   -5.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7520   -5.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7520   -4.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5723   -5.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3231   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0375   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5326   -5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0508   -6.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5657   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8077   -5.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5326   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0140   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099   -6.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7520   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5787   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257   -5.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0188   -6.3605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5900   -6.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5931   -5.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8802   -5.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1642   -5.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1610   -6.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4450   -6.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3803   -5.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9875   -4.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8261   -5.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
 27  2  1  1  0  0  0
 28  2  1  6  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
 29  4  1  1  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  6  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  1  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00599

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
GLONBVCUAVPJFV-PCDHEYSGSA-N

> <FORMULA>
C25H36O8

> <MOLECULAR_WEIGHT>
464.5485

> <EXACT_MASS>
464.241018128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997361394954547

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62425021169925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9111439476666658

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603508582723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.43230768926922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499370035446

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
116.93959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00599

> <NAME>
Dehydroepiandrosterone 3-glucuronide

$$$$